(1R,5S,8S)-3-[(2-fluoro-5-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 318429
• Molecular Formular: C15H20FNO2
• Molecular Mass: 265.3232032
• Monoisotopic Mass: 265.14780711
• SMILES: N1(Cc2c(ccc(c2)OC)F)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O)F
• InChI: InChI=1S/C15H20FNO2/c1-19-13-4-5-14(16)12(6-13)9-17-7-10-2-3-11(8-17)15(10)18/h4-6,10-11,15,18H,2-3,7-9H2,1H3/t10-,11+,15+
• InChIKey: WOVASQXWSREZDG-HBYGRHMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(2-fluoro-5-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-[(2-fluoro-5-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-(2-fluoro-5-methoxybenzyl)-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.585285
• LogD (pH = 7.4): 1.1503075
• Log P: 1.7126541
• Molar Refractivity: 72.0352 cm^3
• Polarizability: 27.927704 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -1.3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3